Probe compound sets
ALL
UNIQUE
DUPLICATES
ALL
UNIQUE
DUPLICATES
SOURCE PAGE
DESCRIPTION
LAST UPDATE
189
31
0
189
21
0
"This resource is a community driven wiki-like site that recommends appropriate chemical probes for biological targets, provides guidance on their use, and documents their limitations. We also provide advice on the use of controls, both chemically distinct probes for the same target and negative control compounds, where available."
08/2017
374
141
1
374
109
1
"The Molecular Libraries Program (MLP), a component of the NIH Common Fund, offers public sector biomedical researchers access to the large-scale screening capacity necessary to identify small molecules that can be optimized as chemical probes to study the functions of genes, cells, and biochemical pathways. This will lead to new ways to explore the functions of genes and signaling pathways in health and disease."
02/2017
58
20
1
58
19
1
"Nature Chemical Biology provides freely available summaries of the relevant chemical, in vitro, cellular and in vivo information for newly reported or newly characterized chemical probes reported in the journal."
02/2017
55
6
0
55
5
0
"SGC Chemical Probes are small, drug-like molecules which meet these criteria: in vitro IC50 or Kd < 100 nM, > 30-fold selectivity over proteins in the same family, significant on-target cellular activity at 1 mM."
11/2017
515
271
2
514
256
3
"The set of 517 best-in-class tool compounds (407 extrected from ChEMBl + 100 from ChemicalProbes.org) reported in Report and Application of a Tool Compound Data Set (10.1021/acs.jcim.7b00343)."
11/2017
Drug compound sets
ALL
UNIQUE
DUPLICATES
ALL
UNIQUE
DUPLICATES
SOURCE PAGE
DESCRIPTION
LAST UPDATE
639
5
125
917
"A collection of compounds tagged as approved drugs in ChEMBL database. Only compounds with available structure are uploaded (ommiting compounds containing metal, and peptides)."
05/2017
69
296
"The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains 8206 drug entries including 1991 FDA-approved small molecule drugs, 207 FDA-approved biotech (protein/peptide) drugs, 93 nutraceuticals and over 6000 experimental drugs."
11/2017
886
0
748
74
"DrugCentral provides information on active ingredients chemical entities, pharmaceutical products, drug mode of action, indications, pharmacologic action. We monitor FDA, EMA, and PMDA for new drug approval on regular basis to ensure currency of the resource. Limited information on discontinued and drugs approved outside US is also available however regulatory approval information can't be verified."
06/2017
118
1
1
118
0
1
"The current set (AODVI) consists of 119 agents and is intended to enable cancer research, drug discovery and combination drug studies."
02/2017
126
0
1
126
0
1
"The current set (AODVII) consists of 129 agents and is intended to enable cancer research, drug discovery and combination drug studies."
10/2017
130
2
1
130
0
1
"The current set (AODVIII) consists of 133 agents and is intended to enable cancer research, drug discovery and combination drug studies."
10/2017
Other non-commercial compound sets
ALL
UNIQUE
DUPLICATES
ALL
UNIQUE
DUPLICATES
SOURCE PAGE
DESCRIPTION
LAST UPDATE
214
84
0
214
79
0
"Represents a selected collection of the HCS bioactive compounds whose targets span the functional landscape of the cell."
08/2017
391
"Drug repurposing experiments are limited by the lack of comprehensive screening libraries. We introduce a best-in-class drug screening collection with more than 3,000 clinical drugs. The Repurposing Hub information resource contains extensive curated annotations for each drug, including details about commercial sources of all compounds. We invite you to explore the Hub information resource as a first step towards discovering new therapeutic applications for existing drugs."
09/2017
366
314
1
360
297
7
GSK
"The Published Kinase Inhibitor Set (PKIS) is a collection of 376 compounds that have been made available by GSK for screening by external groups; all compounds have been published in the scientific literature. The hope is to generate probe molecules for the majority of the kinome that is as yet untargeted."
02/2017
190
381
"One of the main aims is to provide a searchable database with quantitative information on drug targets and the prescription medicines and experimental drugs that act on them. In future versions we plan to add resources for education and training in pharmacological principles and techniques along with research guidelines and overviews of key topics. We hope that the IUPHAR/BPS Guide to PHARMACOLOGY will be useful for researchers and students in pharmacology and drug discovery and provide the general public with accurate information on the basic science underlying drug action."
08/2017
481
149
0
479
115
2
"We generated an 'Informer Set' of 481 small-molecule probes and drugs that selectively target distinct nodes in cell circuitry and that collectively modulate a broad array of cell processes. We quantitatively measured the sensitivity of 860 deeply characterized cancer-cell lines to Informer Set compounds, and have undertaken analyses connecting sensitivity to cancer features, including mutations, gene expression, copy-number variation, and lineage."
02/2017
96
2
0
96
0
0
"Selective small-molecule inhibitors of protein kinases can serve as powerful tools to elucidate biological function. Efforts to develop potential drug candidates have yielded a wealth of kinase inhibitors. However, selecting the optimal kinase inhibitor for a particular application can be challenging. While the optimal inhibitor will be application specific, we have attempted to summarize some of the best reported inhibitors for various kinases."
02/2017
497
81
76
494
19
77
"The Database contains all publicly available HMS LINCS datasets and information for each dataset about experimental reagents (small molecule perturbagens"
08/2017
933
0
881
16
"This plated set of 1133 compounds contains 216 probe molecules. The set was enhanced with 917 structure activity relationship (SAR) compounds - additional compounds synthesized during the probe projects or chemically similar compounds selected from the MLSMR. The SAR and similarity compounds are expected to be useful leads in finding modifiers of proteins in gene families related to each probe target. Not all compounds were included in the final arrays due to availability or poor storage stability."
02/2017
718
122
8
690
27
35
"The NIH Clinical Collection is a plated array of 719 small molecules that have a history of use in human clinical trials. The collection was assembled by the National Institutes of Health (NIH) through the Molecular Libraries Roadmap Initiative as part of its mission to enable the use of compound screens in biomedical research. Similar collections of FDA approved drugs have proven to be rich sources of undiscovered bioactivity and therapeutic potential. The clinically tested compounds in the NCC are highly drug-like with known safety profiles. These compounds can provide excellent starting points for medicinal chemistry optimization and may even be appropriate for direct human use in new disease areas."
02/2017
808
664
1
805
603
4
"The Mechanistic Set III, which consists of 813 compounds, was derived from the 37,836 open compounds that have been tested in the NCI human tumor 60 cell line screen. In contrast to the original diversity set of 1,990 compounds, which was chosen on the basis of structural diversity, this mechanistic diversity set was chosen to represent a broad range of growth inhibition patterns in the 60 cell line screen, based on the GI50 activity of the compounds."
02/2017
747
12
407
38
"The NCGC Pharmaceutical Collection (NPC) is a comprehensive, publically-accessible collection of approved and investigational drugs for high-throughput screening that provides a valuable resource for both validating new models of disease and better understanding the molecular basis of disease pathology and intervention."
02/2017
299
116
2
286
81
12
"The mission of NURSA is to accrue, develop, and communicate information that advances our understanding of the roles of nuclear receptors (NRs) and coregulators in human physiology and disease. The NURSA website has been developed over the past decade into a comprehensive source of information about NRs and their co-regulators, ligands, and downstream transcriptional targets."
02/2017
400
358
0
399
348
1
"The Pathogen Box contains ~400 diverse, drug-like molecules active against neglected diseases of interest and is available free of charge."
09/2017
239
29
14
238
14
15
"These compounds include cytotoxic chemotherapeutics as well as targeted therapeutics from commercial sources, academic collaborators, and from the biotech and pharmaceutical industries."
02/2017
Commercial compound sets
ALL
UNIQUE
DUPLICATES
ALL
UNIQUE
DUPLICATES
SOURCE PAGE
DESCRIPTION
LAST UPDATE
373
7
204
63
"Axon Ligands are a unique collection of biological molecules, as world-wide recognized research tools and drug standards in different application fields such as neurological disorders, cardiovascular disease, pain and inflammation, and cancer. Featured ligands with our expertise including CNS reagents, ion channel modulators, signal transduction regulators (such as kinase inhibitors) and much more?."
02/2017
283
851
"Sixty staff chemists synthesize, purify, and characterize the small molecules and biochemicals you need to take your research further, including drug-like heterocycles, complex biolipids and fatty acids, inhibitors, activators, and modulators."
11/2017
394
2
173
45
"Collection of 1,280 Pharmacologically-Active Sigma Compounds. Includes the latest, drug-like molecules in the fields of Cell Signaling & Neuroscience."
02/2017
657
2
370
224
"A unique collection of 4080 bioactive compounds including natural products, enzyme inhibitors, receptor ligands, and drugs for high throughput screening (HTS) and high content screening (HCS)."
10/2017
191
4
53
20
"A unique collection of 1120 small molecules, 100% approved drugs (FDA, EMA and other agencies) selected by a team of medicinal chemists and pharmacists for their high chemical and pharmacological diversity as well as for their known bioavailability and safety in humans. Designed to increase the potential of getting "high-quality" hits, our chemical screening library is a valuable tool to accelerate lead discovery."
02/2017
99
1
1
20
"A unique collection of 1280 small molecules, 100% approved drugs (FDA, EMA and other agencies) selected by a team of medicinal chemists and pharmacists for their high chemical and pharmacological diversity as well as for their known bioavailability and safety in humans. Designed to increase the potential of getting "high-quality" hits, our chemical screening library is a valuable tool to accelerate lead discovery."
02/2017
170
6
30
119
"A unique collection of 2645 bioactive chemical compounds for high throughput screening (HTS) and high content screening (HCS)."
10/2017
846
5
476
81
"The Spectrum Collection presents 2560 compounds and includes all of the compounds in the US and International Drug Collections, together with our Natural Product and Discover libraries. This unique resource provides biologically active and structurally diverse compounds that create the optimum opportunity for discovery in new and established bioassays in HTS or low capacity target specific assays."
02/2017
198
1
123
5
"A library of 1280 biologically active compounds from the Tocris catalog. Covers a wide range of pharmacological targets and research areas."
02/2017
134
1
9
29
"A collection of 1120 biologically active compounds supplied as pre-dissolved DMSO solutions (250?l 10 mM solution per compound)."
02/2017
Other bioactive compounds
ALL
UNIQUE
DUPLICATES
ALL
UNIQUE
DUPLICATES
SOURCE PAGE
DESCRIPTION
LAST UPDATE
196
196
0
194
67
2
"Other bioactive compounds harvested from different non-specific sources or compounds removed from one of the compound sets during its update."
ALL
UNIQUE
ALL
UNIQUE
Total
33857
23374
26146
16503